导航

HEAS Data Platform · 材料科学计算数据库

YErIn

Alexandria ALEX

Alex-ID: agm069799990 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
YErIn
Alex-ID
agm069799990
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
340.04
ų
晶胞参数 a
5.1174
Å
晶胞参数 b
6.7819
Å
晶胞参数 c
9.7979
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
YErIn
Y
4.00 · 33.3%
Er
4.00 · 33.3%
In
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0013
eV/atom
形成能
-0.3622
eV/atom
校正后总能量
-59.5290
eV
原始总能量
-59.5290
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
11.2709
总磁矩
-0.0019
μB

其他信息

原型 ID

ABC_12790_spg14

分解产物

Er2In Y2In

计算时间

2024-10-16 10:57:36.898648

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm069799990).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm069799990
data_agm069799990
_cell_length_a     5.11738
_cell_length_b     6.78191
_cell_length_c     9.79794
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.04373
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Y1 Y 0.75000 0.95585 0.29258 1.00000
  Y2 Y 0.25000 0.04415 0.70742 1.00000
  Y3 Y 0.75000 0.45585 0.20742 1.00000
  Y4 Y 0.25000 0.54415 0.79258 1.00000
  Er1 Er 0.75000 0.82617 0.93665 1.00000
  Er2 Er 0.25000 0.17383 0.06335 1.00000
  Er3 Er 0.75000 0.32617 0.56335 1.00000
  Er4 Er 0.25000 0.67383 0.43665 1.00000
  In1 In 0.75000 0.79017 0.61421 1.00000
  In2 In 0.25000 0.20983 0.38579 1.00000
  In3 In 0.75000 0.29017 0.88579 1.00000
  In4 In 0.25000 0.70983 0.11421 1.00000
获取直接链接